tert-Butyl 4-ethyl-4-(([(S)-4-methyl-1-oxo-1-([(S)-1-oxo-3-{(S)-2-oxopyrrolidin-3-yl)propan-2-yl]amino)pentan-2-yl]carbamoyl}oxy)piperidine-1-carboxylate

ID: ALA4212620

Chembl Id: CHEMBL4212620

PubChem CID: 145964401

Max Phase: Preclinical

Molecular Formula: C26H44N4O7

Molecular Weight: 524.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CCN(C(=O)OC(C)(C)C)CC1

Standard InChI:  InChI=1S/C26H44N4O7/c1-7-26(9-12-30(13-10-26)24(35)37-25(4,5)6)36-23(34)29-20(14-17(2)3)22(33)28-19(16-31)15-18-8-11-27-21(18)32/h16-20H,7-15H2,1-6H3,(H,27,32)(H,28,33)(H,29,34)/t18-,19-,20-/m0/s1

Standard InChI Key:  HTGYFQGYLZPRLD-UFYCRDLUSA-N

Alternative Forms

1. Parent:

   

   ALA4212620

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 524.66

Molecular Weight (Monoisotopic): 524.3210

AlogP: 2.52

#Rotatable Bonds: 10

Polar Surface Area: 143.14

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.72

CX Basic pKa: ┄

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: 0.26

References

1. Galasiti Kankanamalage AC, Kim Y, Damalanka VC, Rathnayake AD, Fehr AR, Mehzabeen N, Battaile KP, Lovell S, Lushington GH, Perlman S, Chang KO, Groutas WC..  (2018)  Structure-guided design of potent and permeable inhibitors of MERS coronavirus 3CL protease that utilize a piperidine moiety as a novel design element.,  150  [PMID:29544147] [10.1016/j.ejmech.2018.03.004]

Source

Source(1):

• Scientific Literature